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Molecule
5-[5-Iodo-4-Methoxy-2-(1-Methylethyl)Phenoxy]-2,4-Pyrimidinediamine
CAS: 865305-30-2 · C14H17IN4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 865305-30-2
- Molecular Formula
- C14H17IN4O2
- Molecular Mass
- 400.22 g/mol
Identifiers
CAS Registry Number
865305-30-2
SMILES
COc1cc(C(C)C)c(Oc2c[nH]c(=N)[nH]c2=N)cc1I
InChI Key
AATPYXMXFBBKFO-UHFFFAOYSA-N
InChI
InChI=1S/C14H17IN4O2/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16/h4-7H,1-3H3,(H4,16,17,18,19)
Names and Synonyms
- 5-[5-Iodo-4-Methoxy-2-(1-Methylethyl)Phenoxy]-2,4-Pyrimidinediamine Systematic Name
- 2,4-Pyrimidinediamine, 5-[5-iodo-4-methoxy-2-(1-methylethyl)phenoxy]- Synonym
- 5-[5-Iodo-4-methoxy-2-(1-methylethyl)phenoxy]-2,4-pyrimidinediamine Synonym
- Ro 4 Synonym
- AF 353 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 400.22 g/mol | CAS Common Chemistry |
| Canonical SMILES | IC=1C=C(OC2=CN=C(N=C2N)N)C(=CC1OC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H17IN4O2/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16/h4-7H,1-3H3,(H4,16,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=AATPYXMXFBBKFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-[5-Iodo-4-methoxy-2-(1-methylethyl)phenoxy]-2,4-pyrimidinediamine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.74000000000001 Ų | RDKit |
| 97.74 Ų | RDKit | |
| LogP | 2.83064 | RDKit |
| 2.8306 | RDKit | |
| Molar Refractivity | 86.72680000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 400.039623784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 400.22 g/mol. Edit any field — others recompute live.
